1,7-dimethyl-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione

• ChemBase编号: 537134
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1(c2c(c(=O)[nH]c1=O)c(C(=O)N1CC(N3CCCC3)CCC1)cc(n2)C)C
• Canonical SMILES: Cc1cc(C(=O)N2CCCC(C2)N2CCCC2)c2c(n1)n(C)c(=O)[nH]c2=O
• InChI: InChI=1S/C19H25N5O3/c1-12-10-14(15-16(20-12)22(2)19(27)21-17(15)25)18(26)24-9-5-6-13(11-24)23-7-3-4-8-23/h10,13H,3-9,11H2,1-2H3,(H,21,25,27)
• InChIKey: ORMQCNDUTFNPLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,7-dimethyl-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-1H,2H,3H,4H-pyrido[2,3-d]pyrimidine-2,4-dione
• IUPAC传统名: 1,7-dimethyl-5-[3-(pyrrolidin-1-yl)piperidine-1-carbonyl]-3H-pyrido[2,3-d]pyrimidine-2,4-dione
• 别名: 1,7-dimethyl-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}pyrido[2,3-d]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.181373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7728777
• LogD (pH = 7.4): -1.1050693
• Log P: -0.21717991
• 摩尔折射率: 101.2832 cm^3
• 极化性: 37.724487 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.09
• LOG S: -1.43
• 极化表面积: 91.3 Å^2
• 可自由旋转的化学键: 2